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308188

Sigma-Aldrich

Benzoyl isocyanate

technical grade, 90%

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About This Item

Linear Formula:
C6H5CONCO
CAS Number:
4461-33-0
Molecular Weight:
147.13
EC Number:
224-717-5
MDL number:
MFCD00002032
UNSPSC Code:
12352100
PubChem Substance ID:
24858655
NACRES:
NA.22

grade

technical grade

Quality Level

100

Assay

90%

refractive index

n20/D 1.5514 (lit.)

bp

94-96 °C/21 mmHg (lit.)

density

1.171 g/mL at 25 °C (lit.)

storage temp.

−20°C

SMILES string

O=C=NC(=O)c1ccccc1

InChI

1S/C8H5NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5H

InChI key

LURYMYITPCOQAU-UHFFFAOYSA-N

Related Categories

General description

The reaction mechanism of benzoyl isocyanate with 6-benzyl-6-azabicyclo[2.2.1]hept-2-ene was studied.

Application

Benzoyl isocyanate was used as a capping reagent for low-reactivity hydroxy groups in the solid-phase-supported oligosaccharide synthesis.

Pictograms

Exclamation markHealth hazard
GHS07,GHS08

Signal Word

Danger

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

6.1C - Combustible, acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

WGK

WGK 3

Flash Point(F)

161.6 °F - closed cup

Flash Point(C)

72 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

FSL

Flammable liquids
Type 3 petroleums
Hazardous rank III
Water insoluble liquid

Certificates of Analysis (COA)

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Cong Zhang et al.
The journal of physical chemistry. A, 114(8), 2913-2919 (2010-02-09)
Reaction mechanisms of the 6-benzyl-6-azabicyclo[2.2.1]hept-2-ene with benzoyl isocyanate have been investigated using density functional theory (DFT) at the B3LYP/6-31G(d,p) level of theory. The reaction proceeding along six competitive channels includes two categories. That is, two channels are formally [3,3]-sigmatropic rearrangements
Xiangyang Wu et al.
The Journal of organic chemistry, 69(6), 1853-1857 (2004-04-03)
Solid-phase-supported oligosaccharide synthesis of a core N-glycan tetrasaccharide and of a trisaccharide containing the Galili antigen is reported. The synthesis is based on a hydroxymethylbenzyl benzoate spacer-linker system attached to the Merrifield resin, O-Fmoc-protected O-glycosyl trichloroacetimidates as glycosyl donors, and
P Madhusudhana Reddy et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 186, 8-16 (2017-06-11)
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